CID 53355338

Veraguamide c

Structural Information

Molecular Formula
C37H60N4O8
SMILES
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)C(C)C)C)C(C)C)C)CCCC#C)C(C)C)C
InChI
InChI=1S/C37H60N4O8/c1-13-15-16-19-27-25(10)32(42)38-28(21(3)4)34(44)40(12)30(23(7)8)37(47)49-31(24(9)14-2)35(45)41-20-17-18-26(41)33(43)39(11)29(22(5)6)36(46)48-27/h1,21-31H,14-20H2,2-12H3,(H,38,42)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1
InChIKey
DOTFUBBQWCBCSH-AVCHBABLSA-N
Compound name
(3S,6S,9S,12S,13R,16S,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-ynyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

688.4411 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.44838 247.6
[M+Na]+ 711.43032 251.5
[M-H]- 687.43382 243.9
[M+NH4]+ 706.47492 239.4
[M+K]+ 727.40426 248.0
[M+H-H2O]+ 671.43836 239.3
[M+HCOO]- 733.43930 239.2
[M+CH3COO]- 747.45495 277.7
[M+Na-2H]- 709.41577 228.6
[M]+ 688.44055 240.7
[M]- 688.44165 240.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.